5317319
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.1932   -1.1369    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.9673    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.9196    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -0.6768    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.7167   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    0.6013   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.2926   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -3.0318   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    0.4342   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.2650   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    1.0339   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.6920    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    2.1743    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.9944   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    2.5466    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -1.7005    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.1833    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.2794    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -1.8694    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.4651    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -1.0837   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -2.3241   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    0.3538   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    1.2976   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.5636   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -3.7215   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -2.6531   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -3.6389    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.7691   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    2.1255   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.6731   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.1085    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.7526    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.4377    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    2.5970    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3219   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.5454   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    3.2363    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    2.1879    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5317319

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
461
277
290
405
276
243
55
271
380
486
233
404
432
25
333
299
111
132
90
423
260
328
399
410
365
367
376
89
315
306
480
368
289
369
36
199
401
352
316
103
442
335
297
187
88
445
173
77
51
361
366
182
221
230
91
101
374
298
293
440
189
305
357
11
330
217
487
268
47
250
160
470
170
227
116
326
481
179
340
229
349
288
177
474
165
285
240
71
341
57
208
421
70
78
300
31
93
323
226
148
153
171
435
370
294
112
462
282
310
75
159
142
304
213
67
397
63
245
73
424
351
43
14
422
215
420
224
313
359
141
136
176
12
452
258
161
476
137
320
38
494
488
168
192
273
264
347
364
378
140
86
35
389
270
181
382
275
472
210
197
72
125
252
261
262
133
338
301
418
128
413
104
436
138
394
278
427
196
417
106
218
483
429
441
203
393
58
204
371
477
44
190
241
497
466
425
373
186
194
119
279
451
24
143
64
60
184
105
372
356
92
484
379
283
437
118
109
265
139
2
363
180
443
212
381
156
115
110
409
482
256
98
355
193
391
19
76
145
467
375
8
454
178
254
244
296
322
52
172
59
85
146
490
201
332
18
175
147
158
123
53
398
350
56
412
489
129
49
396
166
324
433
284
280
235
46
496
407
232
269
308
6
339
344
164
402
211
174
220
223
102
348
83
100
225
65
444
30
336
498
307
131
117
491
246
206
23
456
479
253
248
150
219
255
214
185
41
286
415
362
68
414
475
149
312
163
54
450
377
45
455
478
438
167
151
395
120
319
426
383
469
485
188
209
234
343
162
39
200
231
416
61
493
408
33
236
458
62
15
157
386
327
238
471
114
20
154
22
468
222
403
473
406
247
113
302
79
331
16
28
32
121
463
97
465
96
130
205
191
95
155
342
295
346
207
428
400
292
274
29
66
281
21
434
251
303
4
152
42
314
448
40
228
411
317
84
7
318
80
392
27
124
183
10
492
337
453
82
419
17
449
457
431
94
195
446
430
239
169
99
460
309
107
242
134
48
249
13
26
37
495
385
259
384
358
390
3
291
198
9
267
287
216
360
263
387
81
266
122
202
388
135
50
237
334
321
74
354
345
5
127
108
87
34
257
69
272
464
329
447
353
311
325
459
439
126

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.14
10 -0.14
11 0.14
12 0.14
13 -0.15
14 -0.3
15 -0.3
2 -0.28
22 0.15
25 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
6 0.14
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 8 hydrophobe
3 9 11 12 hydrophobe
4 1 2 3 7 hydrophobe
5 4 5 6 10 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005122C7000001CD

>  <PUBCHEM_MMFF94_ENERGY>
35.4634

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.632

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18333723628618267620
11578080 2 11671207528400878514
12173636 292 18271244924036756993
12491281 212 18338248080406818680
12592029 89 17603302622859839197
13027679 85 18196087974661586033
14142880 1 18261106353129263629
14614273 12 18188478091144337623
15775835 57 18040990713780633404
16945 1 18341053003093560083
19837323 101 18272087175691980978
20082192 1 17612572441978775889
20510252 161 18341610451236099369
20671657 1 17838340674705253259
21524375 3 18261670381287859322
22802520 49 17988371368777916406
23402539 116 18270383005947272342
23419403 2 16609363082030828564
23557571 272 18053945336405414952
353137 74 18333723628565507075
430814 3 18125160424709698361
537710 114 18261104218862268455
81228 2 18263932201318047544

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.15
2.92
1.43
4.19
0.77
-0.01
-2.1
0.35
-1.55
-0.4
0.33
-0.51
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
587.82

>  <PUBCHEM_SHAPE_VOLUME>
189.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
